1-(2,2-difluorocyclopropanecarbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 656134
• 分子式: C16H17F2NO4
• 平均质量: 325.3072864
• 单一同位素质量: 325.11256447
• SMILES: C1(C(C1)(F)F)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1CC1(F)F)Oc1ccccc1
• InChI: InChI=1S/C16H17F2NO4/c17-16(18)10-12(16)13(20)19-8-6-15(7-9-19,14(21)22)23-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)
• InChIKey: ILQBAUNYAMWUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-difluorocyclopropanecarbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,2-difluorocyclopropanecarbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2,2-difluorocyclopropyl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9391458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14132068
• LogD (pH = 7.4): -1.7662611
• Log P: 1.4266669
• 摩尔折射率: 76.0985 cm^3
• 极化性: 29.308388 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.44
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4